methyl(thiophen-3-ylmethyl)amine

• ChemBase ID: 249467
• Molecular Formular: C6H9NS
• Molecular Mass: 127.20736
• Monoisotopic Mass: 127.04557029
• SMILES: c1(cscc1)CNC
• Canonical SMILES: CNCc1cscc1
• InChI: InChI=1S/C6H9NS/c1-7-4-6-2-3-8-5-6/h2-3,5,7H,4H2,1H3
• InChIKey: YZPQZFRRRSIHLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl(thiophen-3-ylmethyl)amine
• IUPAC Traditional name: methyl(thiophen-3-ylmethyl)amine
• Synonyms: N-methyl-N-(thien-3-ylmethyl)amine; N-methyl-1-(3-thienyl)methanamine

Database IDs

• CAS Number: 210552-07-1
• MDL Number: MFCD04536653
• PubChem SID: 164305377
• PubChem CID: 693140

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.8259667
• LogD (pH = 7.4): -0.5828826
• Log P: 1.3120366
• Molar Refractivity: 36.4118 cm^3
• Polarizability: 14.1804495 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97°C
• Hydrophobicity(logP): 1.156

Product Information

• Purity: 95%